5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide

C14H10Cl2N4OS2 — CID 1257428

IUPAC5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C14H10Cl2N4OS2/c1-2-22-13-17-6-8(16)11(19-13)12(21)20-14-18-9-4-3-7(15)5-10(9)23-14/h3-6H,2H2,1H3,(H,18,20,21)
InChIKeyMQNBXQQKBFEECF-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.76
Rot. Bonds4

About 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide (PubChem CID 1257428) has the molecular formula C14H10Cl2N4OS2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
PubChem CID1257428
Molecular FormulaC14H10Cl2N4OS2
Molecular Weight385.30 g/mol
Exact Mass383.97
IUPAC Name5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C14H10Cl2N4OS2/c1-2-22-13-17-6-8(16)11(19-13)12(21)20-14-18-9-4-3-7(15)5-10(9)23-14/h3-6H,2H2,1H3,(H,18,20,21)
InChIKeyMQNBXQQKBFEECF-UHFFFAOYSA-N
XLogP4.76
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide (CID 1257428) is 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide is CCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1.
What is the InChIKey of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
The InChIKey is MQNBXQQKBFEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4OS2/c1-2-22-13-17-6-8(16)11(19-13)12(21)20-14-18-9-4-3-7(15)5-10(9)23-14/h3-6H,2H2,1H3,(H,18,20,21).
What are the key properties of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide has a molecular weight of 385.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 1257428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).